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Structure paper

TitleStructure-based ligand design to overcome CYP inhibition in drug discovery projects.
Journal, issue, pagesDrug Discov Today, Vol. 19, Page 905-911, Year 2014
Publish dateDec 10, 2013 (structure data deposition date)
AuthorsBranden, G. / Sjogren, T. / Schnecke, V. / Xue, Y.
External linksDrug Discov Today / PubMed:24642031
MethodsX-ray diffraction
Resolution2.45 - 2.95 Å
Structure data

PDB-4ny4:
Crystal structure of CYP3A4 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.95 Å

PDB-4nz2:
Crystal structure of CYP2C9 in complex with an inhibitor
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-HEM:
PROTOPORPHYRIN IX CONTAINING FE

ChemComp-2QH:
(8R)-3,3-difluoro-8-[4-fluoro-3-(pyridin-3-yl)phenyl]-8-(4-methoxy-3-methylphenyl)-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine

ChemComp-GOL:
GLYCEROL

ChemComp-SO4:
SULFATE ION

ChemComp-2QJ:
(2R)-N-{4-[(3-bromophenyl)sulfonyl]-2-chlorophenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

ChemComp-HOH:
WATER

Source
  • homo sapiens (human)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / cytochrome P-450 / CYP3A4 / inhibitor / structure-based drug design / drug metabolism / monooxygenase / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex / CYP2C9

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